CID 52119

Ammonium, (p-benzoquinon-2,5-ylenebis(iminotrimethylene))bis(diethyl(o-methoxybenzyl)-, dichloride

Structural Information

Molecular Formula
C36H54N4O4
SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC
InChI
InChI=1S/C36H52N4O4/c1-7-39(8-2,27-29-17-11-13-19-35(29)43-5)23-15-21-37-31-25-34(42)32(26-33(31)41)38-22-16-24-40(9-3,10-4)28-30-18-12-14-20-36(30)44-6/h11-14,17-20,25-26H,7-10,15-16,21-24,27-28H2,1-6H3/p+2
InChIKey
FPMQWZQEXDWZBQ-UHFFFAOYSA-P
Compound name
3-[[4-[3-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl-diethyl-[(2-methoxyphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.4145 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.42178 255.1
[M+Na]+ 629.40372 253.3
[M-H]- 605.40722 264.6
[M+NH4]+ 624.44832 256.8
[M+K]+ 645.37766 237.9
[M+H-H2O]+ 589.41176 247.1
[M+HCOO]- 651.41270 274.4
[M+CH3COO]- 665.42835 266.3
[M+Na-2H]- 627.38917 260.4
[M]+ 606.41395 259.4
[M]- 606.41505 259.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.